3-[(2-aminoacetyl)-(2-bromoethyl)amino]propanoic acid;ethane

C9H19BrN2O3 — CID 169180843

IUPAC3-[(2-aminoacetyl)-(2-bromoethyl)amino]propanoic acid;ethane
SMILESCC.NCC(=O)N(CCBr)CCC(=O)O
InChIInChI=1S/C7H13BrN2O3.C2H6/c8-2-4-10(6(11)5-9)3-1-7(12)13;1-2/h1-5,9H2,(H,12,13);1-2H3
InChIKeyDSNJNCZUWPUADE-UHFFFAOYSA-N
MW283.17 g/mol
LogP0.67
Rot. Bonds6

About 3-[(2-aminoacetyl)-(2-bromoethyl)amino]propanoic acid;ethane

3-[(2-aminoacetyl)-(2-bromoethyl)amino]propanoic acid;ethane (PubChem CID 169180843) has the molecular formula C9H19BrN2O3 and a molecular weight of 283.17 g/mol. Its IUPAC name is 3-[(2-aminoacetyl)-(2-bromoethyl)amino]propanoic acid;ethane.

Molecular Properties

Compound Name3-[(2-aminoacetyl)-(2-bromoethyl)amino]propanoic acid;ethane
PubChem CID169180843
Molecular FormulaC9H19BrN2O3
Molecular Weight283.17 g/mol
Exact Mass282.06
IUPAC Name3-[(2-aminoacetyl)-(2-bromoethyl)amino]propanoic acid;ethane
SMILESCC.NCC(=O)N(CCBr)CCC(=O)O
InChIInChI=1S/C7H13BrN2O3.C2H6/c8-2-4-10(6(11)5-9)3-1-7(12)13;1-2/h1-5,9H2,(H,12,13);1-2H3
InChIKeyDSNJNCZUWPUADE-UHFFFAOYSA-N
XLogP0.67
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(2-aminoacetyl)-ethoxycarbonylamino]propanoic acid;hydrochloride
CID 174331184
3-[3-hydroxypropyl(propanoyl)amino]propanoic acid
CID 82323236
3-[amino(methyl)amino]propanoic acid;ethane
CID 144503936
3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid
CID 19347829
N-(2-bromoethyl)-N-butyloctanamide
CID 80658698
6-[butanoyl(2-carboxyethyl)amino]hexanoic acid
CID 82323403
3-[butanoyl-[2-(diethylamino)ethyl]amino]propanoic acid
CID 82323396
3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
CID 145349461
3-[ethoxycarbonyl(ethyl)amino]propanoic acid
CID 22758760
3-[3-hydroxypropyl(3-methylbutanoyl)amino]propanoic acid
CID 82324051
3-[decanoyl(2-hydroxyethyl)amino]propanoic acid
CID 132595707
3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
CID 61161445

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoacetyl)-(2-bromoethyl)amino]propanoic acid;ethane?
The IUPAC name of 3-[(2-aminoacetyl)-(2-bromoethyl)amino]propanoic acid;ethane (CID 169180843) is 3-[(2-aminoacetyl)-(2-bromoethyl)amino]propanoic acid;ethane.
What is the SMILES notation for 3-[(2-aminoacetyl)-(2-bromoethyl)amino]propanoic acid;ethane?
The canonical SMILES for 3-[(2-aminoacetyl)-(2-bromoethyl)amino]propanoic acid;ethane is CC.NCC(=O)N(CCBr)CCC(=O)O.
What is the InChIKey of 3-[(2-aminoacetyl)-(2-bromoethyl)amino]propanoic acid;ethane?
The InChIKey is DSNJNCZUWPUADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2O3.C2H6/c8-2-4-10(6(11)5-9)3-1-7(12)13;1-2/h1-5,9H2,(H,12,13);1-2H3.
What are the key properties of 3-[(2-aminoacetyl)-(2-bromoethyl)amino]propanoic acid;ethane?
3-[(2-aminoacetyl)-(2-bromoethyl)amino]propanoic acid;ethane has a molecular weight of 283.17 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminoacetyl)-(2-bromoethyl)amino]propanoic acid;ethane is sourced from PubChem (CID 169180843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).